1-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 753283
• 分子式: C16H15N7S
• 平均质量: 337.4022
• 单一同位素质量: 337.11096452
• SMILES: n1c(nn(c1Cc1nc(sc1)c1ccccc1)C)Cn1ncnc1
• Canonical SMILES: Cn1nc(nc1Cc1csc(n1)c1ccccc1)Cn1ncnc1
• InChI: InChI=1S/C16H15N7S/c1-22-15(20-14(21-22)8-23-11-17-10-18-23)7-13-9-24-16(19-13)12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3
• InChIKey: QSTCOXSEYXCPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4925113
• LogD (pH = 7.4): 2.4929688
• Log P: 2.4929748
• 摩尔折射率: 125.4369 cm^3
• 极化性: 34.714466 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.94
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5